3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25764
• Molecular Formular: C10H6Cl2O3S
• Molecular Mass: 277.12384
• Monoisotopic Mass: 275.94147041
• SMILES: c1(sc2c(c1Cl)ccc(c2Cl)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1Cl)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C10H6Cl2O3S/c1-15-5-3-2-4-6(11)9(10(13)14)16-8(4)7(5)12/h2-3H,1H3,(H,13,14)
• InChIKey: VSTRNRLKTOVPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylic acid
• Synonyms: 3,7-Dichloro-6-methoxy-1-benzothiophene-2-carboxylic acid; 3,7-Dichloro-6-methoxy-benzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 34576-89-1
• MDL Number: MFCD00449853
• PubChem SID: 160989071
• PubChem CID: 762659

CALCULATED PROPERTIES

• Acid pKa: 3.2227504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4338163
• LogD (pH = 7.4): 0.24835718
• Log P: 3.689711
• Molar Refractivity: 62.5112 cm^3
• Polarizability: 25.287579 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 109°C
• Hydrophobicity(logP): 3.692

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%